4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine

C25H29F2N5O4 — CID 122470439

About 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine

4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine (PubChem CID 122470439) has the molecular formula C25H29F2N5O4 and a molecular weight of 501.53 g/mol. Its IUPAC name is 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine
• PubChem CID: 122470439
• Molecular Formula: C25H29F2N5O4
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.22
• IUPAC Name: 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(CN3CCOCC3)n([C@H](C)COC(F)F)c12
• InChI: InChI=1S/C25H29F2N5O4/c1-14(13-35-25(26)27)32-22(12-31-5-7-34-8-6-31)29-20-11-28-19-9-18(23-15(2)30-36-16(23)3)21(33-4)10-17(19)24(20)32/h9-11,14,25H,5-8,12-13H2,1-4H3/t14-/m1/s1
• InChIKey: QZHDKVJVAHXYTH-CQSZACIVSA-N
• XLogP: 4.50
• TPSA: 87.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine?

The IUPAC name of 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine (CID 122470439) is 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine.

What is the SMILES notation for 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine?

The canonical SMILES for 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine is COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(CN3CCOCC3)n([C@H](C)COC(F)F)c12.

What is the InChIKey of 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine?

The InChIKey is QZHDKVJVAHXYTH-CQSZACIVSA-N. The full InChI is InChI=1S/C25H29F2N5O4/c1-14(13-35-25(26)27)32-22(12-31-5-7-34-8-6-31)29-20-11-28-19-9-18(23-15(2)30-36-16(23)3)21(33-4)10-17(19)24(20)32/h9-11,14,25H,5-8,12-13H2,1-4H3/t14-/m1/s1.

What are the key properties of 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine?

4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine has a molecular weight of 501.53 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(2R)-1-(difluoromethoxy)propan-2-yl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxyimidazo[4,5-c]quinolin-2-yl]methyl]morpholine is sourced from PubChem (CID 122470439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).